bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide

C33H26Br2N2O — CID 118735669

IUPACbis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide
SMILESO=C(c1ccc(C[n+]2cccc3ccccc32)cc1)c1ccc(C[n+]2cccc3ccccc32)cc1.[Br-].[Br-]
InChIInChI=1S/C33H26N2O.2BrH/c36-33(29-17-13-25(14-18-29)23-34-21-5-9-27-7-1-3-11-31(27)34)30-19-15-26(16-20-30)24-35-22-6-10-28-8-2-4-12-32(28)35;;/h1-22H,23-24H2;2*1H/q+2;;/p-2
InChIKeyHTZKRQCSBCLMHR-UHFFFAOYSA-L
MW626.39 g/mol
LogP-0.10
Rot. Bonds6

About bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide

bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide (PubChem CID 118735669) has the molecular formula C33H26Br2N2O and a molecular weight of 626.39 g/mol. Its IUPAC name is bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide.

Molecular Properties

Compound Namebis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide
PubChem CID118735669
Molecular FormulaC33H26Br2N2O
Molecular Weight626.39 g/mol
Exact Mass624.04
IUPAC Namebis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide
SMILESO=C(c1ccc(C[n+]2cccc3ccccc32)cc1)c1ccc(C[n+]2cccc3ccccc32)cc1.[Br-].[Br-]
InChIInChI=1S/C33H26N2O.2BrH/c36-33(29-17-13-25(14-18-29)23-34-21-5-9-27-7-1-3-11-31(27)34)30-19-15-26(16-20-30)24-35-22-6-10-28-8-2-4-12-32(28)35;;/h1-22H,23-24H2;2*1H/q+2;;/p-2
InChIKeyHTZKRQCSBCLMHR-UHFFFAOYSA-L
XLogP-0.10
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.39
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The IUPAC name of bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide (CID 118735669) is bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide.
What is the SMILES notation for bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The canonical SMILES for bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide is O=C(c1ccc(C[n+]2cccc3ccccc32)cc1)c1ccc(C[n+]2cccc3ccccc32)cc1.[Br-].[Br-].
What is the InChIKey of bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
The InChIKey is HTZKRQCSBCLMHR-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H26N2O.2BrH/c36-33(29-17-13-25(14-18-29)23-34-21-5-9-27-7-1-3-11-31(27)34)30-19-15-26(16-20-30)24-35-22-6-10-28-8-2-4-12-32(28)35;;/h1-22H,23-24H2;2*1H/q+2;;/p-2.
What are the key properties of bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide?
bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide has a molecular weight of 626.39 g/mol, XLogP of -0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(quinolin-1-ium-1-ylmethyl)phenyl]methanone dibromide is sourced from PubChem (CID 118735669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).